Výsledky vyhledávání - "Venkataramanan, Natarajan Sathiyamoorthy"

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Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

Autor: Venkataramanan, Natarajan Sathiyamoorthy, Suvitha, Ambigapathy, Kawazoe, Yoshiyuki

We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground state geometr

Externí odkaz: http://arxiv.org/abs/1710.04085

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Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study

Autor: Ranjbar, Ahmad, Khazaei, Mohammad, Venkataramanan, Natarajan Sathiyamoorthy, Lee, Hoonkyung, Kawazoe, Yoshiyuki

Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is activated

Externí odkaz: http://arxiv.org/abs/1101.5882

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First-principles study of hydrogen storage over Ni and Rh doped BN sheets

Autor: Venkataramanan, Natarajan Sathiyamoorthy, Khazaei, Mohammad, Sahara, Ryoji, Mizuseki, Hiroshi, Kawazoea, Yoshiyuki

Publikováno v: Chemical Physics 359 (2009) 173 - 178

Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms deservers a

Externí odkaz: http://arxiv.org/abs/0812.2070

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